2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine

C17H31NO2S — CID 79910267

IUPAC2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine
SMILESCNC(CSC1CCCCC1)C1CCOC2(CCOC2)C1
InChIInChI=1S/C17H31NO2S/c1-18-16(12-21-15-5-3-2-4-6-15)14-7-9-20-17(11-14)8-10-19-13-17/h14-16,18H,2-13H2,1H3
InChIKeyYIQVNPRWPNNVST-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.23
Rot. Bonds5

About 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine

2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine (PubChem CID 79910267) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine
PubChem CID79910267
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine
SMILESCNC(CSC1CCCCC1)C1CCOC2(CCOC2)C1
InChIInChI=1S/C17H31NO2S/c1-18-16(12-21-15-5-3-2-4-6-15)14-7-9-20-17(11-14)8-10-19-13-17/h14-16,18H,2-13H2,1H3
InChIKeyYIQVNPRWPNNVST-UHFFFAOYSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-2-methylsulfanylethanamine
CID 79915523
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103559654
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylbut-3-en-1-amine
CID 116660522
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylpentan-1-amine
CID 79911806
2-cyclopentylsulfanyl-N-ethyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 79910261
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methoxy-N-methylbutan-1-amine
CID 113391381
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methoxy-N-methylbutan-1-amine
CID 79914979
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N,3,5,5-tetramethylhexan-1-amine
CID 105017181
1-cyclohexyl-N-methyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 104755747
3-(2,2-difluoroethoxy)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylpropan-1-amine
CID 103149172
3-cyclopentyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-ethylpropan-1-amine
CID 105017087
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N,2,2-trimethylpropan-1-amine
CID 79914724

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine?
The IUPAC name of 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine (CID 79910267) is 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine?
The canonical SMILES for 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine is CNC(CSC1CCCCC1)C1CCOC2(CCOC2)C1.
What is the InChIKey of 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine?
The InChIKey is YIQVNPRWPNNVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-18-16(12-21-15-5-3-2-4-6-15)14-7-9-20-17(11-14)8-10-19-13-17/h14-16,18H,2-13H2,1H3.
What are the key properties of 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine?
2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine has a molecular weight of 313.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylethanamine is sourced from PubChem (CID 79910267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).